title: Prediction of peptide drift time in ion mobility mass spectrometry from sequence-based features.
abstract: BACKGROUND
  Ion mobility-mass spectrometry (IMMS), an analytical technique which combines the features of ion mobility spectrometry (IMS) and mass spectrometry (MS), can rapidly separates ions on a millisecond time-scale. IMMS becomes a powerful tool to analyzing complex mixtures, especially for the analysis of peptides in proteomics. The high-throughput nature of this technique provides a challenge for the identification of peptides in complex biological samples. As an important parameter, peptide drift time can be used for enhancing downstream data analysis in IMMS-based proteomics.
  
  
  RESULTS
  In this paper, a model is presented based on least square support vectors regression (LS-SVR) method to predict peptide ion drift time in IMMS from the sequence-based features of peptide. Four descriptors were extracted from peptide sequence to represent peptide ions by a 34-component vector. The parameters of LS-SVR were selected by a grid searching strategy, and a 10-fold cross-validation approach was employed for the model training and testing. Our proposed method was tested on three datasets with different charge states. The high prediction performance achieve demonstrate the effectiveness and efficiency of the prediction model.
  
  
  CONCLUSIONS
  Our proposed LS-SVR model can predict peptide drift time from sequence information in relative high prediction accuracy by a test on a dataset of 595 peptides. This work can enhance the confidence of protein identification by combining with current protein searching techniques.
authors.affiliation: The Advanced Research Institute of Intelligent Sensing Network, Tongji University, shanghai, 201804, China. wangbing@ustc.edu
authors.forename: Bing
authors.initials: B
authors.lastname: Wang
authors.forename: Jun
authors.initials: J
authors.lastname: Zhang
authors.forename: Peng
authors.initials: P
authors.lastname: Chen
authors.forename: Zhiwei
authors.initials: Z
authors.lastname: Ji
authors.forename: Shuping
authors.initials: S
authors.lastname: Deng
authors.forename: Chi
authors.initials: C
authors.lastname: Li
mesh_terms: D000465:Algorithms; D016018:Least-Squares Analysis; D013058:Mass Spectrometry / Q000379:methods*; D010455:Peptides / Q000737:chemistry; D011506:Proteins / Q000737:chemistry*; D040901:Proteomics / Q000379:methods*; D012044:Regression Analysis; D020539:Sequence Analysis, Protein; D060388:Support Vector Machine
chemical_list: D010455:Peptides; D011506:Proteins